PHYTOCHEMICAL PROFILING, ANTIOXIDANT, ANTIDIABETIC, AND ADMET STUDY OF DIOSPYROS MESPILIFORMIS HOCHST. EX A. DC. (EBENACEAE) LEAF

Abstract

Objective: This study aimed to carry out phytochemical profiling, antioxidant, antidiabetic, and ADMET study on the crude ethanol extract (CR) of Diospyros mespiliformis (DM) and its ethyl acetate (EEF) and aqueous fractions (AQF). Material and Method: The phytochemicals were identified by GC-MS. The antioxidant activity was determined in vitro and silico while the antidiabetic and ADMET were in silico. Result and Discussion: Exactly 54 and 44 compounds were respectively identified in the EEF and AQF. At 300 µg/ml, the CR demonstrated a significantly (p < 0.05) higher ascorbic acid equivalent (AAE) total antioxidant capacity (TAC) (73.59 ± 0.011 µg/ml) than the EEF (41.28 ± 0.003 µg/ml AAE) and AQF (31.28 ± 0.005 µg/ml AAE). The total reducing power (TRP) of the AQF (106.84 ± 3.46 µg/ml) was significantly (p <0.05) higher than the CR (93.23 ± 5.63 µg/ml AAE) and EEF (92.35 ± 6.96 µg/ml AAE) at 100 µg/ml. A significantly (p < 0.05) higher percentage inhibition (48.38% ± 4.61) was demonstrated by the EEF at 1 mg/ml in the ferric thiocyanate and a lower malonaldehyde concentration (0.75 ± 0.01 nmol/ml) in the thiobarbituric acid methods. The AQF demonstrated a significantly (p < 0.05) higher (82.72% ± 1.88) peroxide scavenging activity at 100 µg/ml than the CR (33.33% ± 2.16) and EEF (63.64% ± 2.66). Compound VII exhibited the lowest binding affinity (BA) and inhibition constant (Ki) of -8.8 kcal/mol and 0.35 µM, respectively with xanthine oxidase and -8.0 kcal/mol and 1.35 µM, respectively with NADH oxidase. X exhibited the lowest BA (-8.5 kcal/mol) and Ki (0.58 µM) interacting with CytP450 21A2. Compound III exhibited the lowest BA (-7.5 kcal/mol) and Ki (3.14 µM) with PTP1B while compound X had BA and Ki values of -8.5 kcal/mol and 0.58 µM, respectively with PPARγ. The result of ADMET showed some of the compounds might be strong candidates for antioxidant and antidiabetic drugs. All the extracts possess significant antioxidant activity and some of the identified compounds might be candidates for novel antioxidants and antidiabetic drugs.